Solution method:The interaction energy for a molecular association is computed from 1-6-
12 pair potentials. In particular, the interaction between (neutral)
amino acids as well as between amino acids and water are computed from
ab initio pair potentials; water-water interactions are computed by
using the ab initio Matsuoka- Clementi- Yoshimine potential. Stable
conformations of molecular associations are found by means of an energy
minimization procedure.

Running time:The running time strongly depends on the complexity (size) of the
molecular association under study. For example, 662 seconds to obtain a
stable configuration for thirteen molecules of water; 128 seconds for
two alanine molecules, or 39 seconds for alanine solvated by five water
molecules (IBM-4341-2 CPU times).